sequence stringlengths 7 23 | smiles stringlengths 28 167 | num_monomers int64 4 6 | num_atoms int64 28 136 | num_heavy_atoms int64 16 74 | totalconfs int64 6 17.6k | uniqueconfs int64 1 12.3k | lowestenergy float64 -212.72 -51.3 | poplowestpct float64 0.17 100 | temperature float64 298 298 | ensembleenergy float64 0 1.91 | ensembleentropy float64 0.28 17.3 | ensemblefreeenergy float64 -5.16 -0.08 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
w.L.G.T.Q | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 5 | 81 | 42 | 746 | 322 | -129.01225 | 40.912 | 298.15 | 0.564 | 10.212 | -3.045 |
P.F.T.I.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 45 | 2,597 | 623 | -135.89427 | 10.657 | 298.15 | 0.626 | 13.606 | -4.057 |
C.F.Q.P.Q | NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 5 | 79 | 42 | 187 | 141 | -129.10261 | 34.07 | 298.15 | 0.616 | 5.58 | -1.664 |
Mey.Q.S.P.MeC | CN1C(=O)[C@H](CS)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1Cc1ccc(O)cc1 | 5 | 80 | 42 | 1,057 | 469 | -130.74198 | 22.379 | 298.15 | 0.601 | 9.75 | -2.907 |
T.V.S.t.C | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC1=O | 5 | 66 | 33 | 2,062 | 737 | -108.0925 | 16.971 | 298.15 | 0.978 | 12.037 | -3.589 |
q.F.a.p.MeQ | C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H]2CCCN2C1=O | 5 | 81 | 42 | 1,402 | 573 | -129.02322 | 33.584 | 298.15 | 0.63 | 9.372 | -2.794 |
Y.L.S.p.MeT | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CO)NC1=O | 5 | 82 | 41 | 3,283 | 1,583 | -128.23486 | 13.436 | 298.15 | 0.71 | 13.238 | -3.947 |
C.V.L.C.W | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 81 | 41 | 5,281 | 2,871 | -124.93797 | 20.295 | 298.15 | 0.953 | 12.581 | -3.751 |
V.p.MeV.T.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]2CCCN2C1=O | 5 | 77 | 36 | 2,602 | 705 | -115.60708 | 39.424 | 298.15 | 0.615 | 12.198 | -3.637 |
F.L.W.A.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 84 | 44 | 3,616 | 2,466 | -130.24418 | 9.783 | 298.15 | 0.666 | 13.159 | -3.923 |
T.T.A.V.N | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 68 | 34 | 1,280 | 188 | -110.44725 | 58.727 | 298.15 | 0.704 | 10.235 | -3.051 |
MeC.W.L.Mev.p | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 90 | 44 | 7,111 | 2,768 | -133.33995 | 6.976 | 298.15 | 0.617 | 14.17 | -4.225 |
F.Y.MeF.Met.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 100 | 51 | 5,443 | 1,932 | -151.78947 | 12.87 | 298.15 | 0.648 | 14.94 | -4.455 |
t.Met.S.A.Met | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 69 | 34 | 1,906 | 493 | -112.07379 | 40.695 | 298.15 | 0.463 | 11.557 | -3.446 |
V.C.n.Mef.I | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 83 | 41 | 3,753 | 1,242 | -126.7783 | 29.029 | 298.15 | 0.492 | 12.61 | -3.76 |
Q.MeF.Q.f.L | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 96 | 49 | 4,033 | 1,456 | -148.08591 | 30.947 | 298.15 | 0.698 | 12.044 | -3.591 |
MeT.f.S.T.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H]2CCCN2C1=O | 5 | 76 | 39 | 1,885 | 392 | -121.88493 | 37.717 | 298.15 | 0.711 | 11.383 | -3.394 |
Q.Meq.t.Meq.C | C[C@H](O)[C@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O | 5 | 82 | 42 | 837 | 210 | -135.28501 | 56.887 | 298.15 | 0.341 | 8.491 | -2.531 |
G.L.L.N.N | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O | 5 | 73 | 36 | 1,633 | 601 | -115.13984 | 30.023 | 298.15 | 0.497 | 12.786 | -3.812 |
I.V.P.L.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 5 | 82 | 38 | 3,518 | 1,566 | -120.2991 | 36.212 | 298.15 | 0.482 | 13.252 | -3.951 |
T.G.MeQ.L.MeQ | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 5 | 80 | 39 | 1,827 | 635 | -125.53772 | 52.7 | 298.15 | 0.431 | 10.678 | -3.184 |
MeN.Y.Q.F.MeC | CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]1CS | 5 | 89 | 48 | 3,503 | 2,008 | -145.90364 | 19.534 | 298.15 | 0.979 | 11.459 | -3.417 |
S.Y.MeQ.Y.G | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1CCC(N)=O | 5 | 80 | 44 | 1,449 | 896 | -134.8009 | 14.723 | 298.15 | 1.02 | 10.783 | -3.215 |
L.F.W.G.G | CC(C)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 77 | 41 | 1,728 | 1,104 | -120.66161 | 9.63 | 298.15 | 0.624 | 11.5 | -3.429 |
C.C.Q.S.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 5 | 61 | 33 | 571 | 560 | -107.42714 | 10.459 | 298.15 | 1.243 | 8.651 | -2.579 |
S.W.P.I.P | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O | 5 | 82 | 42 | 1,080 | 538 | -126.8211 | 34.237 | 298.15 | 0.759 | 9.037 | -2.694 |
p.Mel.MeF.Met.Meq | CC(C)C[C@@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@H]([C@H](C)O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N1C | 5 | 96 | 46 | 8,553 | 2,012 | -142.41028 | 36.873 | 298.15 | 0.596 | 13.726 | -4.093 |
G.MeV.MeS.F.A | CC(C)[C@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)NCC(=O)N1C | 5 | 70 | 35 | 2,123 | 543 | -108.42697 | 15.785 | 298.15 | 0.414 | 12.698 | -3.786 |
Mew.P.C.Q.Mew | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 96 | 52 | 3,288 | 2,183 | -152.97323 | 7.313 | 298.15 | 0.868 | 12.469 | -3.718 |
Q.T.Q.Mec.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 5 | 86 | 46 | 943 | 450 | -141.91968 | 31.489 | 298.15 | 0.859 | 9.541 | -2.845 |
N.G.MeS.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)CNC(=O)[C@H](CC(N)=O)NC1=O | 5 | 71 | 36 | 825 | 357 | -116.03591 | 57.507 | 298.15 | 0.457 | 9.175 | -2.736 |
f.Met.Y.L.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 97 | 50 | 5,587 | 2,699 | -148.62369 | 13.936 | 298.15 | 0.874 | 14.834 | -4.423 |
Mew.G.L.W.Y | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 98 | 53 | 3,607 | 2,166 | -153.70665 | 21.603 | 298.15 | 0.777 | 12.113 | -3.611 |
P.P.N.T.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 5 | 70 | 37 | 416 | 243 | -117.19228 | 26.441 | 298.15 | 0.717 | 7.229 | -2.155 |
MeS.S.f.MeS.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CO)C(=O)N1C | 5 | 81 | 40 | 3,674 | 1,399 | -126.04894 | 29.449 | 298.15 | 0.56 | 12.68 | -3.781 |
MeT.I.S.L.T | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 5 | 80 | 37 | 3,342 | 1,101 | -120.67936 | 54.841 | 298.15 | 0.44 | 11.834 | -3.528 |
I.S.G.G.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 55 | 28 | 740 | 360 | -91.26759 | 24.298 | 298.15 | 0.595 | 9.17 | -2.734 |
L.T.W.C.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 82 | 42 | 1,914 | 1,083 | -129.82585 | 31.271 | 298.15 | 0.591 | 11.709 | -3.491 |
T.T.Y.W.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 89 | 47 | 1,702 | 618 | -142.38134 | 28.779 | 298.15 | 0.581 | 11.935 | -3.559 |
F.MeA.MeA.t.F | C[C@H](O)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 80 | 41 | 2,285 | 279 | -123.32222 | 56.965 | 298.15 | 0.409 | 13.326 | -3.973 |
P.I.V.Mec.F | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C(C)C)NC1=O | 5 | 83 | 40 | 4,166 | 1,068 | -122.43756 | 32.928 | 298.15 | 0.908 | 12.763 | -3.805 |
W.A.Mev.I.N | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 86 | 43 | 2,810 | 916 | -131.27495 | 46.473 | 298.15 | 0.296 | 11.97 | -3.569 |
T.A.MeW.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 84 | 43 | 3,915 | 820 | -132.17685 | 59.696 | 298.15 | 0.465 | 11.925 | -3.555 |
I.MeV.C.MeV.N | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CS)NC(=O)[C@H](C(C)C)N(C)C1=O | 5 | 82 | 38 | 5,984 | 1,178 | -121.38754 | 10.792 | 298.15 | 0.369 | 14.504 | -4.324 |
T.Mel.L.G.N | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 5 | 76 | 36 | 2,312 | 753 | -115.8783 | 38.548 | 298.15 | 0.386 | 13.069 | -3.896 |
F.T.Mes.L.Y | CC(C)C[C@@H]1NC(=O)[C@@H](CO)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 88 | 45 | 3,965 | 1,998 | -137.79712 | 18.499 | 298.15 | 0.732 | 13.569 | -4.046 |
Mec.T.Y.V.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CS)N(C)C(=O)CNC1=O | 5 | 72 | 37 | 2,269 | 730 | -115.75932 | 30.744 | 298.15 | 0.469 | 12.143 | -3.621 |
Q.A.G.Y.N | C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 69 | 38 | 975 | 618 | -118.27033 | 4.781 | 298.15 | 0.434 | 9.676 | -2.885 |
MeW.T.Mew.W.Mey | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C1=O | 5 | 116 | 64 | 2,256 | 1,247 | -183.57371 | 37.16 | 298.15 | 0.409 | 11.5 | -3.429 |
T.P.P.N.V | CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 72 | 36 | 653 | 179 | -113.86515 | 37.073 | 298.15 | 0.593 | 10.187 | -3.037 |
L.V.A.Mev.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 5 | 83 | 36 | 5,038 | 1,322 | -114.81879 | 43.735 | 298.15 | 0.431 | 14.176 | -4.227 |
Q.W.S.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 95 | 51 | 599 | 239 | -151.63865 | 31.899 | 298.15 | 0.618 | 8.704 | -2.595 |
w.MeT.MeQ.MeQ.Mec | C[C@@H](O)[C@H]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N(C)[C@H](CS)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 5 | 95 | 49 | 4,236 | 1,458 | -151.40524 | 55.121 | 298.15 | 0.323 | 11.946 | -3.562 |
S.T.A.P.Q | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C1=O | 5 | 66 | 34 | 434 | 203 | -109.43079 | 55.185 | 298.15 | 0.654 | 7.739 | -2.307 |
W.P.Y.V.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 5 | 86 | 46 | 2,008 | 1,329 | -136.48203 | 15.228 | 298.15 | 1.08 | 11.715 | -3.493 |
c.L.I.T.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 87 | 43 | 6,334 | 3,479 | -132.09118 | 12.567 | 298.15 | 0.564 | 12.238 | -3.649 |
I.S.MeY.N.MeC | CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC1=O | 5 | 82 | 42 | 3,371 | 1,459 | -131.74946 | 16.747 | 298.15 | 0.64 | 13.139 | -3.917 |
T.Y.Met.C.P | C[C@H](O)[C@@H]1C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 5 | 77 | 40 | 2,224 | 837 | -125.14823 | 19.849 | 298.15 | 0.933 | 11.708 | -3.491 |
c.N.F.w.Y | NC(=O)C[C@@H]1NC(=O)[C@@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 90 | 51 | 2,549 | 2,085 | -149.3753 | 8.217 | 298.15 | 1.249 | 11.907 | -3.55 |
q.S.Y.Mec.G | CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]1CS | 5 | 70 | 38 | 296 | 190 | -119.08601 | 44.877 | 298.15 | 0.534 | 5.565 | -1.659 |
N.MeN.C.A.Met | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)N(C)C1=O | 5 | 69 | 36 | 1,541 | 296 | -116.11947 | 28.304 | 298.15 | 0.39 | 12.134 | -3.618 |
Y.Y.N.F.F | NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 96 | 54 | 2,711 | 1,765 | -157.35001 | 10.85 | 298.15 | 1.144 | 12.814 | -3.821 |
L.P.I.V.C | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 5 | 79 | 36 | 3,262 | 1,170 | -113.88221 | 29.389 | 298.15 | 0.407 | 12.642 | -3.769 |
F.N.C.N.G | NC(=O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 5 | 66 | 37 | 676 | 559 | -114.27076 | 13.961 | 298.15 | 1.006 | 8.662 | -2.583 |
Y.I.P.Y.T | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O | 5 | 89 | 46 | 1,815 | 533 | -139.97292 | 20.411 | 298.15 | 0.605 | 12.659 | -3.774 |
Y.Mec.S.MeV.F | CC(C)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CS)C(=O)N[C@@H](CO)C(=O)N1C | 5 | 85 | 44 | 4,711 | 2,431 | -133.81 | 20.758 | 298.15 | 0.753 | 13.563 | -4.044 |
N.W.A.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O | 5 | 91 | 49 | 3,098 | 1,743 | -144.40366 | 23.649 | 298.15 | 0.817 | 11.912 | -3.552 |
F.T.T.F.P | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 82 | 43 | 2,426 | 1,026 | -129.54734 | 18.209 | 298.15 | 0.802 | 11.695 | -3.487 |
Mes.T.F.Mei.MeY | CC[C@@H](C)[C@@H]1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 94 | 47 | 3,637 | 942 | -144.12947 | 39.135 | 298.15 | 0.447 | 13.61 | -4.058 |
T.Mei.P.MeC.Meq | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](CS)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C | 5 | 84 | 40 | 3,148 | 917 | -127.6171 | 37.108 | 298.15 | 0.445 | 12.586 | -3.753 |
P.Q.T.Q.N | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 76 | 40 | 122 | 81 | -127.86572 | 51.394 | 298.15 | 0.508 | 5.209 | -1.553 |
C.Mef.S.F.S | CN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]1Cc1ccccc1 | 5 | 76 | 41 | 1,720 | 1,109 | -124.29419 | 25.786 | 298.15 | 0.944 | 10.432 | -3.11 |
C.A.S.N.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 5 | 65 | 33 | 1,405 | 635 | -106.451 | 42.526 | 298.15 | 0.594 | 9.642 | -2.875 |
G.q.A.C.Q | C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 5 | 62 | 33 | 317 | 235 | -105.7203 | 21.497 | 298.15 | 0.562 | 7.12 | -2.123 |
N.Q.Mew.Y.F | CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]1Cc1c[nH]c2ccccc12 | 5 | 99 | 55 | 2,110 | 1,280 | -162.12418 | 10.18 | 298.15 | 0.796 | 12.143 | -3.62 |
T.L.Mes.Q.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 83 | 39 | 5,335 | 2,364 | -126.27405 | 34.76 | 298.15 | 0.532 | 12.68 | -3.78 |
F.V.P.G.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O | 5 | 67 | 34 | 618 | 105 | -103.35785 | 46.746 | 298.15 | 0.203 | 10.114 | -3.016 |
MeC.C.P.P.W | CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@@H]1CS | 5 | 77 | 41 | 1,833 | 1,280 | -122.91841 | 6.838 | 298.15 | 0.919 | 10.589 | -3.157 |
a.Y.A.Y.MeS | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 5 | 76 | 41 | 1,960 | 730 | -125.14481 | 16.913 | 298.15 | 0.688 | 12.659 | -3.774 |
P.N.A.G.A | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CNC1=O | 5 | 55 | 29 | 216 | 60 | -91.79896 | 76.565 | 298.15 | 0.259 | 5.762 | -1.718 |
P.N.L.S.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC1=O | 5 | 65 | 33 | 602 | 231 | -105.36634 | 19.457 | 298.15 | 0.613 | 9.673 | -2.884 |
N.P.A.Q.W | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 79 | 43 | 1,270 | 869 | -130.42749 | 6.427 | 298.15 | 1.009 | 11.018 | -3.285 |
Q.G.S.W.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O | 5 | 78 | 41 | 922 | 455 | -125.83607 | 12.769 | 298.15 | 0.708 | 10.827 | -3.228 |
A.S.Y.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 5 | 78 | 41 | 1,698 | 820 | -124.23203 | 24.823 | 298.15 | 0.27 | 10.866 | -3.24 |
F.F.F.N.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 93 | 49 | 3,285 | 1,481 | -143.80681 | 11.515 | 298.15 | 0.69 | 13.721 | -4.091 |
t.MeN.L.n.S | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC1=O | 5 | 75 | 38 | 1,296 | 470 | -123.27217 | 42.719 | 298.15 | 0.575 | 11.089 | -3.306 |
MeN.F.P.F.G | CN1C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]1CC(N)=O | 5 | 78 | 42 | 609 | 190 | -124.7377 | 11.43 | 298.15 | 0.431 | 10.689 | -3.187 |
V.I.MeG.Men.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)CN(C)C1=O | 5 | 72 | 34 | 1,915 | 81 | -108.64824 | 74.599 | 298.15 | 0.169 | 12.978 | -3.869 |
S.V.C.S.T | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 5 | 63 | 32 | 714 | 190 | -104.92213 | 42.949 | 298.15 | 0.36 | 8.51 | -2.537 |
A.G.L.A.C | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 5 | 57 | 28 | 2,457 | 785 | -89.55759 | 18.959 | 298.15 | 0.795 | 11.913 | -3.552 |
c.Mec.S.V.Mev | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)N(C)C(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)N(C)C1=O | 5 | 71 | 34 | 3,020 | 1,230 | -109.53203 | 13.758 | 298.15 | 0.539 | 12.355 | -3.684 |
Mef.MeF.V.V.MeI | CC[C@H](C)[C@H]1C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C | 5 | 100 | 47 | 4,557 | 482 | -141.42257 | 25.771 | 298.15 | 0.415 | 15.391 | -4.589 |
A.F.MeL.T.W | CC(C)C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 5 | 90 | 46 | 1,162 | 244 | -137.40058 | 64.108 | 298.15 | 0.323 | 11.737 | -3.499 |
p.V.V.I.p | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 5 | 79 | 36 | 2,644 | 378 | -112.79961 | 39.835 | 298.15 | 0.533 | 12.912 | -3.85 |
w.C.A.L.w | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O | 5 | 88 | 47 | 2,415 | 1,673 | -137.99135 | 25.986 | 298.15 | 0.756 | 11.753 | -3.504 |
A.G.Y.Y.s | C[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 5 | 70 | 39 | 1,536 | 839 | -118.80725 | 11.368 | 298.15 | 0.884 | 11.406 | -3.401 |
T.G.W.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 5 | 65 | 35 | 1,802 | 983 | -106.67494 | 11.803 | 298.15 | 0.689 | 11.927 | -3.556 |
Y.A.L.MeT.n | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)N(C)C1=O | 5 | 81 | 41 | 3,231 | 1,025 | -128.51181 | 14.966 | 298.15 | 0.786 | 13.094 | -3.904 |
G.MeQ.N.W.Q | CN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCC(N)=O | 5 | 82 | 45 | 670 | 427 | -137.93407 | 31.349 | 298.15 | 0.762 | 7.041 | -2.099 |
Q.G.I.F.W | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 5 | 87 | 46 | 1,714 | 877 | -136.66303 | 16.205 | 298.15 | 0.696 | 11.328 | -3.377 |
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